Thursday, March 13, 2008
11:15AM - 11:27AM
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V9.00001: Step decoration studied with first-principles statistical mechanics
Yongsheng Zhang
, Karsten Reuter
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Thursday, March 13, 2008
11:27AM - 11:39AM
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V9.00002: Non-Adiabatic Transition Path Sampling: Application to a Model Proton-Transfer Reaction
Laura J. Kinnaman
, Steven A. Corcelli
, Kathie E. Newman
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Thursday, March 13, 2008
11:39AM - 11:51AM
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V9.00003: First-passage Monte Carlo for materials under irradiation
Aleksandar Donev
, Vasily Bulatov
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Thursday, March 13, 2008
11:51AM - 12:03PM
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V9.00004: OPAL: A New Multiscale Software Architecture Based on MPI-2
Yun-Wen Chen
, Chao Cao
, Ming Zhang
, Erik Deumens
, Hai-Ping Cheng
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Thursday, March 13, 2008
12:03PM - 12:15PM
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V9.00005: MP2 calculations for solid state systems
Martijn Marsman
, Georg Kresse
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Thursday, March 13, 2008
12:15PM - 12:27PM
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V9.00006: New approaches to the prediction of thermodynamic stability of crystal structures
Johannes Voss
, Tejs Vegge
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Thursday, March 13, 2008
12:27PM - 12:39PM
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V9.00007: Solidifying semiconductor nanocrystals from melts: Molecular dynamics simulations
Tianshu Li
, Davide Donadio
, Giulia Galli
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Thursday, March 13, 2008
12:39PM - 12:51PM
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V9.00008: Ab-Initio Density Functional Calculation of Interatomic Potentials for Large-scale Atomistic Material Simulations.
G.L. Zhao
, S. Yang
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Thursday, March 13, 2008
12:51PM - 1:03PM
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V9.00009: A New Look at the Evaluation of Embedded Atom Potential Models.
James N. Glosli
, Kyle J. Caspersen
, David F. Richards
, Robert E. Rudd
, Fred H. Streitz
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Thursday, March 13, 2008
1:03PM - 1:15PM
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V9.00010: Electronic structure from Maximum Entropy optimization: Applications to band energy and electronic force computation
Hiro Shimoyama
, Parthapratim Biswas
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Thursday, March 13, 2008
1:15PM - 1:27PM
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V9.00011: Lagrangian Time-Reversible Born-Oppenheimer Molecular Dynamics
Anders Niklasson
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Thursday, March 13, 2008
1:27PM - 1:39PM
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V9.00012: First-principles calculation combined with multicanonical simulation
Yoshihide Yoshimoto
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Thursday, March 13, 2008
1:39PM - 1:51PM
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V9.00013: Topological Properties of Microstructures in Nanocrystalline Materials.
Tao Xu
, Mo Li
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Thursday, March 13, 2008
1:51PM - 2:03PM
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V9.00014: XML Tools for First-Principles Molecular Dynamics Simulations
Francois Gygi
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Thursday, March 13, 2008
2:03PM - 2:15PM
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V9.00015: Approximating Densities of States with Gaps using Maximally Broken Time-Reversal Symmetry
Roger Haydock
, C.M.M. Nex
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